1-Anilino-8-Naphthalene Sulfonate

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

1-naphthalene sulfonic acids and derivatives

Organic compounds

Benzenoids

Naphthalenes

Naphthalene sulfonic acids and derivatives

Calculated Property

kind Value Source
logP 1.54 ALOGPS
logS -4.3 ALOGPS
Water Solubility 1.51e-02 g/l ALOGPS
logP 2.11 ChemAxon
IUPAC Name 8-(phenylamino)naphthalene-1-sulfonic acid ChemAxon
Traditional IUPAC Name phenyl-peri acid ChemAxon
Molecular Weight 299.344 ChemAxon
Monoisotopic Weight 299.061613977 ChemAxon
SMILES OS(=O)(=O)C1=C2C(NC3=CC=CC=C3)=CC=CC2=CC=C1 ChemAxon
Molecular Formula C16H13NO3S ChemAxon
InChI InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20) ChemAxon
InChIKey InChIKey=FWEOQOXTVHGIFQ-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 66.4 ChemAxon
Refractivity 81.62 ChemAxon
Polarizability 30.34 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) -2 ChemAxon
pKa (strongest basic) -0.083 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • UDP-N-acetylglucosamine 1-carboxyvinyltransferase : in Enterobacter cloacae subsp. cloacae (strain ATCC 13047 / DSM 30054 / NBRC 13535 / NCDC 279-56)
  • Protein S100-A7 : in Human